[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,6-difluorobenzoate
Formula:C19H17N3O4F2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,6-difluorobenzoate is a drug-like molecule.
| MolName | [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,6-difluorobenzoate |
| MolecularFormula | C19H17N3O4F2 |
| Smiles | [O-][N+](c(cc(/C=N\OC(c(c(F)ccc1)c1F)=O)cc1)c1N1CCCCC1)=O |
| InChI | InChI=1S/C19H17F2N3O4/c20-14-5-4-6-15(21)18(14)19(25)28-22-12-13-7-8-16(17(11-13)24(26)27)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10H2 |
| InChIK | GWNNZQSFEKYADA-UHFFFAOYSA-N |
| TotalMolweight | 389.357 |
| Molweight | 389.357 |
| MonoisotopicMass | 389.118713 |
| CLogP | 4.0311 |
| CLogS | -5.851 |
| H Acceptors | 7 |
| TotalSurfaceArea | 287.5 |
| Relative PSA | 0.23833 |
| PolarSurfaceArea | 87.72 |
| Druglikeness | -8.5869 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,6-difluorobenzoate | 2 - [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,6-difluorobenzoate
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off